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Sm7HoEr3

Alexandria ALEX

Alex-ID: agm005979747 · 空间群: P2/m (#10)

基础信息

化学式
Sm7HoEr3
Alex-ID
agm005979747
元素数
3
位点数
11
空间群
P2/m (#10)
晶系
monoclinic
体积
367.36
ų
晶胞参数 a
5.5971
Å
晶胞参数 b
9.9586
Å
晶胞参数 c
8.9927
Å
α 角
105.95
°
β 角
128.49
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
Sm7HoEr3
Sm
7.00 · 63.6%
Ho
1.00 · 9.1%
Er
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.1307
eV/atom
形成能
0.1276
eV/atom
校正后总能量
-49.9277
eV
原始总能量
-49.9277
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
15.7673
总磁矩
0.0018
μB

其他信息

原型 ID

AB3C7_250_spg10

分解产物

Sm3(HoEr2)2 Sm SmEr2

计算时间

2023-08-14 00:10:39.671893

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005979747).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005979747
data_agm005979747
_cell_length_a     5.59708
_cell_length_b     9.95860
_cell_length_c     8.99274
_cell_angle_alpha  105.95172
_cell_angle_beta   128.49295
_cell_angle_gamma  89.99002
_cell_volume       367.35806
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sm1 Sm 0.91648 0.82955 0.91653 1.00000
  Sm2 Sm 0.85305 0.70790 0.35312 1.00000
  Sm3 Sm 0.67968 0.35963 0.17962 1.00000
  Sm4 Sm 0.32032 0.64037 0.82038 1.00000
  Sm5 Sm 0.50000 0.00000 0.50000 1.00000
  Sm6 Sm 0.14695 0.29210 0.64688 1.00000
  Sm7 Sm 0.08352 0.17045 0.08347 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.27894 0.99941 0.77899 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Er3 Er 0.72106 0.00059 0.22101 1.00000
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